benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate

C29H32N4O3 — CID 147700439

IUPACbenzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate
SMILESCCC(=O)CCCCC[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C29H32N4O3/c1-2-25(34)11-7-4-8-12-26(33-29(35)36-20-21-9-5-3-6-10-21)28-31-19-27(32-28)23-14-13-22-15-16-30-18-24(22)17-23/h3,5-6,9-10,13-19,26H,2,4,7-8,11-12,20H2,1H3,(H,31,32)(H,33,35)/t26-/m0/s1
InChIKeyGSSVKKVAXKTGCL-SANMLTNESA-N
MW484.60 g/mol
LogP6.52
Rot. Bonds12

About benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate

benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate (PubChem CID 147700439) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate
PubChem CID147700439
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Namebenzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate
SMILESCCC(=O)CCCCC[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C29H32N4O3/c1-2-25(34)11-7-4-8-12-26(33-29(35)36-20-21-9-5-3-6-10-21)28-31-19-27(32-28)23-14-13-22-15-16-30-18-24(22)17-23/h3,5-6,9-10,13-19,26H,2,4,7-8,11-12,20H2,1H3,(H,31,32)(H,33,35)/t26-/m0/s1
InChIKeyGSSVKKVAXKTGCL-SANMLTNESA-N
XLogP6.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 162059405
methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
CID 171928720
1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid
CID 171928698
[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate
CID 87379192
2-(2,2-dimethylhydrazinyl)-2-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]propanamide
CID 141254987
[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-[(1S)-1-phenylethyl]carbamate
CID 87379137
1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928322
N-[(1S)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-1,3-thiazole-5-carboxamide
CID 159001267
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
CID 87331607
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 141255004
4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
CID 118453191
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid
CID 23658272

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate (CID 147700439) is benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate is CCC(=O)CCCCC[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccc3ccncc3c2)[nH]1.
What is the InChIKey of benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate?
The InChIKey is GSSVKKVAXKTGCL-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N4O3/c1-2-25(34)11-7-4-8-12-26(33-29(35)36-20-21-9-5-3-6-10-21)28-31-19-27(32-28)23-14-13-22-15-16-30-18-24(22)17-23/h3,5-6,9-10,13-19,26H,2,4,7-8,11-12,20H2,1H3,(H,31,32)(H,33,35)/t26-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate?
benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate has a molecular weight of 484.60 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate is sourced from PubChem (CID 147700439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).